methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate

C10H17FO4 — CID 144754187

IUPACmethyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(F)CC1COC(C)(C)O1
InChIInChI=1S/C10H17FO4/c1-9(2)14-6-7(15-9)5-10(3,11)8(12)13-4/h7H,5-6H2,1-4H3/t7?,10-/m0/s1
InChIKeyPCODXIARUQBECA-MHPPCMCBSA-N
MW220.24 g/mol
LogP1.43
Rot. Bonds3

About methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate

methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate (PubChem CID 144754187) has the molecular formula C10H17FO4 and a molecular weight of 220.24 g/mol. Its IUPAC name is methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
PubChem CID144754187
Molecular FormulaC10H17FO4
Molecular Weight220.24 g/mol
Exact Mass220.11
IUPAC Namemethyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(F)CC1COC(C)(C)O1
InChIInChI=1S/C10H17FO4/c1-9(2)14-6-7(15-9)5-10(3,11)8(12)13-4/h7H,5-6H2,1-4H3/t7?,10-/m0/s1
InChIKeyPCODXIARUQBECA-MHPPCMCBSA-N
XLogP1.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate (CID 144754187) is methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate is COC(=O)[C@@](C)(F)CC1COC(C)(C)O1.
What is the InChIKey of methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate?
The InChIKey is PCODXIARUQBECA-MHPPCMCBSA-N. The full InChI is InChI=1S/C10H17FO4/c1-9(2)14-6-7(15-9)5-10(3,11)8(12)13-4/h7H,5-6H2,1-4H3/t7?,10-/m0/s1.
What are the key properties of methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate?
methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate has a molecular weight of 220.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 144754187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).